1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid

C39H45F2N3O3S2 — CID 158256045

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
SMILESC1CCC2CCCCC2C1.O=C(O)c1csc(-c2ccc(F)nc2)c1.O=C(c1csc(-c2ccc(F)nc2)c1)N1CCCC2CCCCC21
InChIInChI=1S/C19H21FN2OS.C10H6FNO2S.C10H18/c20-18-8-7-14(11-21-18)17-10-15(12-24-17)19(23)22-9-3-5-13-4-1-2-6-16(13)22;11-9-2-1-6(4-12-9)8-3-7(5-15-8)10(13)14;1-2-6-10-8-4-3-7-9(10)5-1/h7-8,10-13,16H,1-6,9H2;1-5H,(H,13,14);9-10H,1-8H2
InChIKeyGHHJRIOXYTZVNM-UHFFFAOYSA-N
MW705.94 g/mol
LogP10.76
Rot. Bonds4

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid (PubChem CID 158256045) has the molecular formula C39H45F2N3O3S2 and a molecular weight of 705.94 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
PubChem CID158256045
Molecular FormulaC39H45F2N3O3S2
Molecular Weight705.94 g/mol
Exact Mass705.29
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
SMILESC1CCC2CCCCC2C1.O=C(O)c1csc(-c2ccc(F)nc2)c1.O=C(c1csc(-c2ccc(F)nc2)c1)N1CCCC2CCCCC21
InChIInChI=1S/C19H21FN2OS.C10H6FNO2S.C10H18/c20-18-8-7-14(11-21-18)17-10-15(12-24-17)19(23)22-9-3-5-13-4-1-2-6-16(13)22;11-9-2-1-6(4-12-9)8-3-7(5-15-8)10(13)14;1-2-6-10-8-4-3-7-9(10)5-1/h7-8,10-13,16H,1-6,9H2;1-5H,(H,13,14);9-10H,1-8H2
InChIKeyGHHJRIOXYTZVNM-UHFFFAOYSA-N
XLogP10.76
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.94
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid (CID 158256045) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid is C1CCC2CCCCC2C1.O=C(O)c1csc(-c2ccc(F)nc2)c1.O=C(c1csc(-c2ccc(F)nc2)c1)N1CCCC2CCCCC21.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
The InChIKey is GHHJRIOXYTZVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS.C10H6FNO2S.C10H18/c20-18-8-7-14(11-21-18)17-10-15(12-24-17)19(23)22-9-3-5-13-4-1-2-6-16(13)22;11-9-2-1-6(4-12-9)8-3-7(5-15-8)10(13)14;1-2-6-10-8-4-3-7-9(10)5-1/h7-8,10-13,16H,1-6,9H2;1-5H,(H,13,14);9-10H,1-8H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid has a molecular weight of 705.94 g/mol, XLogP of 10.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(6-fluoro-3-pyridinyl)thiophen-3-yl]methanone;5-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 158256045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).